6450551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 24 24 25 25 26 26 26 27 27 28 11 14 21 4 8 32 9 21 26 39 23 27 8 9 12 10 15 11 29 13 13 30 31 16 17 18 33 19 21 20 34 23 35 22 36 22 37 38 24 25 40 28 41 42 43 44 28 45 46 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 15 9 33 18 35 23 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 5.135 4.269 8.6793 9.2629 2.5369 9.6113 7.7331 7.7331 8.6793 6.8671 6.001 6.8671 6.001 4.269 8.99 3.403 4.269 9.9685 2.5369 3.403 3.403 2.5369 10.2791 11.2576 11.5683 2.5369 9.922 10.9005 6.8671 6.8671 5.4641 8.8719 8.5759 4.8059 10.3825 2 3.403 2 2 11.6717 12.175 1.9169 2.5369 3.1569 9.5079 11.0931 -1.6565 -3.1565 -1.4612 -0.6565 -3.1565 2.9998 -0.1565 -1.1565 0.1482 -1.6565 -1.1565 0.3435 -0.1565 -1.1565 1.0987 -1.6565 -0.1565 1.305 -1.1565 0.3435 -2.6565 -0.1565 2.2555 2.4617 3.4122 -4.1565 3.9503 4.1565 -2.2765 0.9635 0.1535 -2.0506 1.5602 0.1535 0.8435 -1.4665 0.9635 0.1535 -2.8465 2.0002 3.5401 -4.1565 -4.7765 -4.1565 4.4118 4.7458 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 6 6 7 7 7 8 10 11 12 14 14 16 17 19 20 23 24 25 27 4 8 9 23 27 8 9 12 10 11 13 13 16 17 19 20 22 22 24 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0004000000000000000000000000001600000003C608000000000005801FC00001E04180000000C08C1DE043EC1F2EB1008AA0335775400928420350A3018F9B93864D80820F2E0D5D184A50C609A00E8C9871888808E100000002006000020000000400C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]sulfanyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-[[3-[(E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-2-[[3-[(<I>E</I>)-2-pyridin-2-ylethenyl]-1<I>H</I>-indazol-6-yl]sulfanyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]thio]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RITAVMQDGBJQJZ-FMIVXFBMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.12013238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H18N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.12013238 28 0 0 0 1 1 0 0 1 -1